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Np(Mn3Si2)2

Alexandria ALEX

Alex-ID: agm027900107 · Space group: P-6m2 (#187)

Basic Information

Formula
Np(Mn3Si2)2
Alex-ID
agm027900107
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
147.00
ų
Cell a
6.9911
Å
Cell b
6.9911
Å
Cell c
3.4728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Mn3Si2)2
Np
1.00 · 9.1%
Mn
6.00 · 54.5%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3626
eV/atom
Corrected total energy
-93.6393
eV
Raw total energy
-93.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6723
Total magnetisation
7.2781
μB

Additional Information

Prototype ID

AB4C6_74_spg38

Decomposition

Mn3Si Np2Si MnSi

Computed at

2024-09-25 04:05:03.957988

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm027900107).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm027900107
data_agm027900107
_cell_length_a     6.99112
_cell_length_b     6.99112
_cell_length_c     3.47281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.99590
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.66667 0.33333 0.00000 1.00000
  Mn1 Mn 0.13583 0.86417 0.00000 1.00000
  Mn2 Mn 0.46588 0.93176 0.50000 1.00000
  Mn3 Mn 0.72835 0.86417 0.00000 1.00000
  Mn4 Mn 0.13583 0.27165 0.00000 1.00000
  Mn5 Mn 0.06824 0.53412 0.50000 1.00000
  Mn6 Mn 0.46588 0.53412 0.50000 1.00000
  Si1 Si 0.86504 0.13496 0.50000 1.00000
  Si2 Si 0.86504 0.73008 0.50000 1.00000
  Si3 Si 0.26992 0.13496 0.50000 1.00000
  Si4 Si 0.33333 0.66667 0.00000 1.00000
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